1-(5-(((2-Cyanoethyl)thio)methyl)thiazol-2-yl)guanidine

Introduction

CAS No. :	131184-89-9	MDL No. :	MFCD03425274
Formula :	C8H11N5S2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	SEZPFQMDAQAFQB-UHFFFAOYSA-N
M.W :	241.34	Pubchem ID :	117811665
Synonyms :

Physicochemical Properties

Num. heavy atoms :	15
Num. arom. heavy atoms :	5
Fraction Csp3 :	0.38
Num. rotatable bonds :	6
Num. H-bond acceptors :	3.0
Num. H-bond donors :	3.0
Molar Refractivity :	64.44
TPSA :	152.12 Ų

Pharmacokinetics

GI absorption :	Low
BBB permeant :	No
P-gp substrate :	No
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-7.67 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.07
Log Po/w (XLOGP3) :	0.15
Log Po/w (WLOGP) :	1.25
Log Po/w (MLOGP) :	-0.66
Log Po/w (SILICOS-IT) :	1.67
Consensus Log Po/w :	0.7

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	1.0
Egan :	1.0
Muegge :	1.0
Bioavailability Score :	0.55

Water Solubility

Log S (ESOL) :	-1.28
Solubility :	12.6 mg/ml ; 0.0523 mol/l
Class :	Very soluble
Log S (Ali) :	-2.9
Solubility :	0.303 mg/ml ; 0.00125 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-2.5
Solubility :	0.767 mg/ml ; 0.00318 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	2.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	3.3

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P280-P305+P351+P338-P310	UN#:	N/A
Hazard Statements:	H302-H315-H319-H332-H335	Packing Group:	N/A
GHS Pictogram:

Related View all 

• 

  Ghk-Cu

• 

  Gly-His-Lys acetate salt

• 

  N-Phenylacetyl-L-Prolylglycine ethyl ester

• 

  L-Phenylalanyl-L-isoleucine

• 

  L-Isoleucyl-L-phenylalanine

• 

  L-Ala-L-phe

• 

  L-Glutathione Reduced

• 

  L-Alanyl-L-tyrosine